(4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C30H30N4O3S — CID 51500431

About (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51500431) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 51500431
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CCc1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3ccc(C)c(C)c3)=C(C#N)[C@@H]2c2ccco2)cc1
• InChI: InChI=1S/C30H30N4O3S/c1-5-21-9-12-22(13-10-21)34-29(36)27-20(4)32-30(24(16-31)28(27)25-7-6-14-37-25)38-17-26(35)33-23-11-8-18(2)19(3)15-23/h6-15,28,32H,5,17H2,1-4H3,(H,33,35)(H,34,36)/t28-/m1/s1
• InChIKey: FRYJJIFAEULQQD-MUUNZHRXSA-N
• XLogP: 6.17
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 51500431) is (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is CCc1ccc(NC(=O)C2=C(C)NC(SCC(=O)Nc3ccc(C)c(C)c3)=C(C#N)[C@@H]2c2ccco2)cc1.

What is the InChIKey of (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is FRYJJIFAEULQQD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-5-21-9-12-22(13-10-21)34-29(36)27-20(4)32-30(24(16-31)28(27)25-7-6-14-37-25)38-17-26(35)33-23-11-8-18(2)19(3)15-23/h6-15,28,32H,5,17H2,1-4H3,(H,33,35)(H,34,36)/t28-/m1/s1.

What are the key properties of (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide?

(4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51500431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).